methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate

C24H38N2O7S — CID 139215177

IUPACmethyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCCCCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C24H38N2O7S/c1-5-6-8-13-17-20(29)26-24(23(17,3)32,19(28)16-11-9-7-10-12-16)22(31)34-14-18(21(30)33-4)25-15(2)27/h9,11,16-19,28,32H,5-8,10,12-14H2,1-4H3,(H,25,27)(H,26,29)/t16-,17+,18+,19+,23+,24+/m1/s1
InChIKeyXIVXAAATYYJVME-HIOGCZMJSA-N
MW498.64 g/mol
LogP1.46
Rot. Bonds11

About methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate

methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate (PubChem CID 139215177) has the molecular formula C24H38N2O7S and a molecular weight of 498.64 g/mol. Its IUPAC name is methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate
PubChem CID139215177
Molecular FormulaC24H38N2O7S
Molecular Weight498.64 g/mol
Exact Mass498.24
IUPAC Namemethyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCCCCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O
InChIInChI=1S/C24H38N2O7S/c1-5-6-8-13-17-20(29)26-24(23(17,3)32,19(28)16-11-9-7-10-12-16)22(31)34-14-18(21(30)33-4)25-15(2)27/h9,11,16-19,28,32H,5-8,10,12-14H2,1-4H3,(H,25,27)(H,26,29)/t16-,17+,18+,19+,23+,24+/m1/s1
InChIKeyXIVXAAATYYJVME-HIOGCZMJSA-N
XLogP1.46
TPSA142.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate?
The IUPAC name of methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate (CID 139215177) is methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate is CCCCC[C@H]1C(=O)N[C@](C(=O)SC[C@H](NC(C)=O)C(=O)OC)([C@@H](O)[C@@H]2C=CCCC2)[C@@]1(C)O.
What is the InChIKey of methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate?
The InChIKey is XIVXAAATYYJVME-HIOGCZMJSA-N. The full InChI is InChI=1S/C24H38N2O7S/c1-5-6-8-13-17-20(29)26-24(23(17,3)32,19(28)16-11-9-7-10-12-16)22(31)34-14-18(21(30)33-4)25-15(2)27/h9,11,16-19,28,32H,5-8,10,12-14H2,1-4H3,(H,25,27)(H,26,29)/t16-,17+,18+,19+,23+,24+/m1/s1.
What are the key properties of methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate?
methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate has a molecular weight of 498.64 g/mol, XLogP of 1.46, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-acetamido-3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxo-4-pentylpyrrolidine-2-carbonyl]sulfanylpropanoate is sourced from PubChem (CID 139215177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).